Winterschool 2021 - Program

15-19 February 2021

Speaker Session Abstract
Dr Mercedes Alonso
VU Brussels
Belgium		 A bottom-up approach towards the design of molecular electronic devices Abstract
Professor Ivan Rivalta
University of Bologna
Italy		 Simulating Two-Dimensional Electronic Spectra Abstract
Dr Stephan Irle
Oak Ridge National Laboratory
USA		 Density-Functional Tight-Binding for the Predictive Simulation of Complex Systems Abstract
Professor Sharon Hammes-Schiffer
Yale University
USA		 Integrating Electronic and Nuclear Quantum Effects via the Nuclear-Electronic Orbital Method Abstract
Professor Mark Tuckermann
NYU
USA		 Machine learning as a tool for analyzing and creating novel enhanced conformational sampling strategies Abstract
Dr Natalie Fey
University of Bristol
UK		 Prediction in organometallic catalysis – a challenge for computational chemistry Abstract
Professor Irene Burghardt
Goethe-Universität Frankfurt
Germany		 Quantum dynamical approaches to coherent carrier and exciton dynamics in functional organic materials Abstract
Dr Jeff Seeman
University of Richmond
USA		 The Mutation of the "Nobel Prize in Chemistry" into the "Nobel Prize in Chemistry or Life Sciences": Several Decades of Transparent and Opaque Evidence of Change within the Nobel Prize Program Abstract
Professor Jeff Kovac
University of Tennessee Knoxville
USA		 Writing (and Drawing) as Thinking Abstract
Professor Heather Kulik
MIT
USA		 Putting density functional theory to the test in machine-learning accelerated discovery for transition metal chemistry Abstract
Professor Julian Gale
Curtin University
Australia		 Simulation of association in water: From ion pairing to crystal growth Abstract
Dr. Ákos Tarcsay
Chemaxon
Hungary		 Computational tools for drug discovery Abstract
Professor Vera Krewald
TU Darmstadt
Germany		 Methods for the prediction and analysis of electronic structures for magnetically coupled transition metal complexes Abstract
Professor William Jorgensen
Yale University
United States		 Free-energy calculations from theory to drug discovery Abstract
Professor Martin Head-Gordon
UC Berkley
USA		 Understanding intermolecular interactions and chemical bonding via energy decomposition analysis Abstract
Quantum Espresso

Quantum ESPRESSO Workshop Abstract
ORCA
Max-Planck-Institut für Kohlenforschung
Germany		 ORCA Workshop Abstract